提出新方法让贝叶斯优化自动调长度尺度,收敛更快更准。
Bayesian Optimisation with Unknown Hyperparameters: Regret Bounds Logarithmically Closer to Optimal
- 用多尺度代理模型动态平衡探索与利用
- 理论证明误差仅比最优算法差对数级别
- 适合黑箱优化且对超参数不敏感的场景
贝叶斯优化广泛用于黑箱函数优化,但需设定定义函数平滑性的长度尺度超参数。现有方法通过最大化边际似然选择该参数,但在未探索区域可能因函数不够平滑而误设。此前唯一有理论保障的算法A-GP-UCB会逐步减小长度尺度,但缺乏停止机制,导致过度探索和收敛慢。本文提出长度尺度平衡(LB)方法,聚合多个不同长度尺度的基代理模型,间歇性引入更小尺度值同时保留较长尺度,实现探索与利用的平衡。我们推导出LB的累积后悔上界,并与使用最优长度尺度的虚拟算法比较。记A-GP-UCB与最优算法的后悔差距因子为$g(T)$,我们证明LB的差距仅为$\log g(T)$。在合成及真实世界基准上的实验表明,LB优于A-GP-UCB、最大似然估计和MCMC。
原文摘要 · Abstract (English)
Bayesian Optimization (BO) is widely used for optimising black-box functions but requires us to specify the length scale hyperparameter, which defines the smoothness of the functions the optimizer will consider. Most current BO algorithms choose this hyperparameter by maximizing the marginal likelihood of the observed data, albeit risking misspecification if the objective function is less smooth in regions we have not yet explored. The only prior solution addressing this problem with theoretical guarantees was A-GP-UCB, proposed by Berkenkamp et al. (2019). This algorithm progressively decreases the length scale, expanding the class of functions considered by the optimizer. However, A-GP-UCB lacks a stopping mechanism, leading to over-exploration and slow convergence. To overcome this, we introduce Length scale Balancing (LB) - a novel approach, aggregating multiple base surrogate models with varying length scales. LB intermittently adds smaller length scale candidate values while retaining longer scales, balancing exploration and exploitation. We formally derive a cumulative regret bound of LB and compare it with the regret of an oracle BO algorithm using the optimal length scale. Denoting the factor by which the regret bound of A-GP-UCB was away from oracle as $g(T)$, we show that LB is only $\log g(T)$ away from oracle regret. We also empirically evaluate our algorithm on synthetic and real-world benchmarks and show it outperforms A-GP-UCB, maximum likelihood estimation and MCMC.
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